2-[[3-(quinolin-2-ylmethoxy)phenyl]methyl]-4-(2H-tetrazol-5-yl)butanoic acid

C22H21N5O3 — CID 19844754

IUPAC2-[[3-(quinolin-2-ylmethoxy)phenyl]methyl]-4-(2H-tetrazol-5-yl)butanoic acid
SMILESO=C(O)C(CCc1nn[nH]n1)Cc1cccc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/C22H21N5O3/c28-22(29)17(9-11-21-24-26-27-25-21)12-15-4-3-6-19(13-15)30-14-18-10-8-16-5-1-2-7-20(16)23-18/h1-8,10,13,17H,9,11-12,14H2,(H,28,29)(H,24,25,26,27)
InChIKeyQMRANZJSFVKHLD-UHFFFAOYSA-N
MW403.44 g/mol
LogP3.20
Rot. Bonds9

About 2-[[3-(quinolin-2-ylmethoxy)phenyl]methyl]-4-(2H-tetrazol-5-yl)butanoic acid

2-[[3-(quinolin-2-ylmethoxy)phenyl]methyl]-4-(2H-tetrazol-5-yl)butanoic acid (PubChem CID 19844754) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is 2-[[3-(quinolin-2-ylmethoxy)phenyl]methyl]-4-(2H-tetrazol-5-yl)butanoic acid.

Molecular Properties

Compound Name2-[[3-(quinolin-2-ylmethoxy)phenyl]methyl]-4-(2H-tetrazol-5-yl)butanoic acid
PubChem CID19844754
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name2-[[3-(quinolin-2-ylmethoxy)phenyl]methyl]-4-(2H-tetrazol-5-yl)butanoic acid
SMILESO=C(O)C(CCc1nn[nH]n1)Cc1cccc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/C22H21N5O3/c28-22(29)17(9-11-21-24-26-27-25-21)12-15-4-3-6-19(13-15)30-14-18-10-8-16-5-1-2-7-20(16)23-18/h1-8,10,13,17H,9,11-12,14H2,(H,28,29)(H,24,25,26,27)
InChIKeyQMRANZJSFVKHLD-UHFFFAOYSA-N
XLogP3.20
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(quinolin-2-ylmethoxy)phenyl]methyl]-4-(2H-tetrazol-5-yl)butanoic acid?
The IUPAC name of 2-[[3-(quinolin-2-ylmethoxy)phenyl]methyl]-4-(2H-tetrazol-5-yl)butanoic acid (CID 19844754) is 2-[[3-(quinolin-2-ylmethoxy)phenyl]methyl]-4-(2H-tetrazol-5-yl)butanoic acid.
What is the SMILES notation for 2-[[3-(quinolin-2-ylmethoxy)phenyl]methyl]-4-(2H-tetrazol-5-yl)butanoic acid?
The canonical SMILES for 2-[[3-(quinolin-2-ylmethoxy)phenyl]methyl]-4-(2H-tetrazol-5-yl)butanoic acid is O=C(O)C(CCc1nn[nH]n1)Cc1cccc(OCc2ccc3ccccc3n2)c1.
What is the InChIKey of 2-[[3-(quinolin-2-ylmethoxy)phenyl]methyl]-4-(2H-tetrazol-5-yl)butanoic acid?
The InChIKey is QMRANZJSFVKHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c28-22(29)17(9-11-21-24-26-27-25-21)12-15-4-3-6-19(13-15)30-14-18-10-8-16-5-1-2-7-20(16)23-18/h1-8,10,13,17H,9,11-12,14H2,(H,28,29)(H,24,25,26,27).
What are the key properties of 2-[[3-(quinolin-2-ylmethoxy)phenyl]methyl]-4-(2H-tetrazol-5-yl)butanoic acid?
2-[[3-(quinolin-2-ylmethoxy)phenyl]methyl]-4-(2H-tetrazol-5-yl)butanoic acid has a molecular weight of 403.44 g/mol, XLogP of 3.20, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(quinolin-2-ylmethoxy)phenyl]methyl]-4-(2H-tetrazol-5-yl)butanoic acid is sourced from PubChem (CID 19844754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).